Li Hengheng, Zhou Zhongpo, Wang Haiying
Henan Key Laboratory of Photovoltaic Materials, and School of Physics, Henan Normal University, Xinxiang 453007, People's Republic of China.
Nanotechnology. 2020 Aug 14;31(33):335201. doi: 10.1088/1361-6528/ab8e77. Epub 2020 Apr 29.
The structures and electronic properties of InTe/graphene van der Waals heterostructures are systematically investigated using the first-principles calculations. The electronic properties of InTe monolayer and graphene are well preserved respectively and the bandgap energy of graphene is opened to 36.5 meV in the InTe/graphene heterostructure. An n-type Schottky contact is formed in InTe/graphene heterostructure at the equilibrium state. There is a transformation between n-type and p-type Schottky contact when the interlayer distance is smaller than 3.56 Å or the applied electric field is larger than -0.06 V Å. In addition, the Schottky contact converts to Ohmic contact when the applied vertical electric field is larger than 0.11 V Å or smaller than -0.13 V Å.
利用第一性原理计算系统地研究了InTe/石墨烯范德华异质结构的结构和电子性质。InTe单层和石墨烯的电子性质分别得到了很好的保留，并且在InTe/石墨烯异质结构中石墨烯的带隙能量打开至36.5 meV。在平衡状态下，InTe/石墨烯异质结构中形成了n型肖特基接触。当层间距离小于3.56 Å或施加的电场大于-0.06 V Å时，n型和p型肖特基接触之间存在转变。此外，当施加的垂直电场大于0.11 V Å或小于-0.13 V Å时，肖特基接触转变为欧姆接触。
